CID 5354448

1-penten-3-one, 4-methyl-1-phenyl-

Structural Information

Molecular Formula
C12H14O
SMILES
CC(C)C(=O)/C=C/C1=CC=CC=C1
InChI
InChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKey
CAXIQKXPSQYDIR-CMDGGOBGSA-N
Compound name
(E)-4-methyl-1-phenylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

113
Patents

174.10446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.11174 138.8
[M+Na]+ 197.09368 145.2
[M-H]- 173.09718 142.2
[M+NH4]+ 192.13828 159.0
[M+K]+ 213.06762 142.8
[M+H-H2O]+ 157.10172 133.1
[M+HCOO]- 219.10266 161.1
[M+CH3COO]- 233.11831 181.7
[M+Na-2H]- 195.07913 143.1
[M]+ 174.10391 138.6
[M]- 174.10501 138.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe